General Information of the Compound
Compound ID
CP0405677
Compound Name
3-Isopropyl-1-methyl-3,7-dihydro-purine-2,6-dione
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Synonyms
1-Methyl-3-isopropylxanthine
102284-72-0
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(1-methylethyl)-
3-Isopropyl-1-methyl-3,7-dihydro-purine-2,6-dione
3-isopropyl-1-methyl xanthine
3-isopropyl-1-methylxanthine
ACMC-20m5ap
BDBM50025581
CHEMBL26119
CTK0D9143
DTXSID50436895
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Structure
Formula
C9H12N4O2
Molecular Weight
208.221
Canonical SMILES
CC(C)n1c2nc[nH]c2c(=O)n(C)c1=O
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InChI
InChI=1S/C9H12N4O2/c1-5(2)13-7-6(10-4-11-7)8(14)12(3)9(13)15/h4-5H,1-3H3,(H,10,11)
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InChIKey
ZBQTVZYXBOKEMJ-UHFFFAOYSA-N
Physicochemical Property
logP
0.0042
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
72.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
15

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10219934
SID: 15220170
ChEMBL ID
CHEMBL26119
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01278, Adenosine receptor A2b
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 4890 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-Isopropyl-1-methyl-3,7-dihydro-purine-2,6-dione )
Drug Name 3-Isopropyl-1-methyl-3,7-dihydro-purine-2,6-dione
Target(s)
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor